Relevant bibliographies by topics / Molecular

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Molecular'

Author: Grafiati
Published: 4 June 2021
Last updated: 10 July 2025

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Journal articles on the topic "Molecular"

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D, Bhuvana. "Innovations in Molecular Biology-Cutting-Edge Breakthroughs in Molecular Genetics." Annals of Experimental and Molecular Biology 6, no. 1 (January 24, 2024): 1–4. http://dx.doi.org/10.23880/aemb-16000121.

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The field of molecular biology has experienced significant breakthroughs in recent years, driven by cutting-edge technologies and innovative research strategies. This abstract provides a concise overview of some key advancement that has shaped the landscape of molecular biology. One prominent area of progress involves the CRISPR-Cas9 gene editing system, which has revolutionized genetic manipulation. Researchers have refined and expanded its applications, enabling precise modifications to the genome for therapeutic purposes, functional genomics, and the development of genetically modified organisms. In the realm of nucleic acid sequencing, the advent of third-generation sequencing technologies has enhanced the accuracy and efficiency of deciphering complex genomes. Single-cell sequencing techniques have provided unprecedented insights into cellular heterogeneity, unraveling diverse cell populations within tissues and shedding light on the intricacies of developmental processes and disease progression. The integration of omics technologies, such as genomics, transcriptomics, proteomics, and metabolomics, has propelled systems biology to new heights. This holistic approach allows for a comprehensive understanding of biological systems, unveiling intricate molecular networks and signaling pathways. Advanced computational methods and artificial intelligence applications have played a pivotal role in processing and interpreting the vast amounts of data generated by these high-throughput techniques. Furthermore, the exploration of the microbiome's role in health and disease has gained momentum. Advances in metagenomics have enabled a deeper understanding of microbial communities, their interactions, and their impact on host physiology. The identification of specific microbial signatures associated with various diseases has opened avenues for novel therapeutic interventions and personalized medicine. Conclusion: Recent advances in molecular biology have transformed the field, offering unprecedented opportunities for scientific discovery and medical applications. The integration of cutting-edge technologies and interdisciplinary approaches continues to propel molecular biology forward, paving the way for new insights into the complexities of life at the molecular level
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Okumura, Hisashi, Satoru G. Itoh, and Yuko Okamoto. "1P585 Explicit Symplectic Molecular Dynamics Simulation for Rigid-Body Molecules in the Canonical Ensemble(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)." Seibutsu Butsuri 46, supplement2 (2006): S293. http://dx.doi.org/10.2142/biophys.46.s293_1.

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Xayrullaevna, Safarova Rahima. "Studying Molecular Physics." American Journal of Applied sciences 02, no. 12 (December 27, 2020): 17–20. http://dx.doi.org/10.37547/tajas/volume02issue12-04.

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The article discusses the effective teaching of molecular physics, the study using modern pedagogical tools of the effective application of molecular physics in practice. The article will be useful for physicists, teachers and students.
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Mukhopadhyay, Sutanu. "Identification of Novel Small Molecule Inhibitors Against nsP2 Protease of CHIKV through a Molecular Modeling Approach." International Journal of Science and Research (IJSR) 10, no. 11 (November 27, 2021): 594–98. https://doi.org/10.21275/sr211110163752.

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Katkar, Ashwini, and Vinitkumar Jayaprakash Dongre. "Assessing Molecular Throughput and Efficiency through Simulation in Diffusion-Based Molecular Communication." Indian Journal Of Science And Technology 17, no. 6 (February 12, 2024): 524–32. http://dx.doi.org/10.17485/ijst/v17i6.2814.

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Objectives: This study investigates the correlation of critical factors influencing throughput and efficiency in diffusion-based molecular communication systems. Method: The study presents a simulation model for 3-D diffusion-based molecular communication, incorporating essential parameters such as molecule size, transmission rate, diffusion rate, and transmitter-receiver distance. Findings: Through comprehensive simulations, the study reveals the effects of different parameters on throughput and efficiency in diffusion-based molecular communication. It highlights the critical trade-offs associated with system design and optimization. The study reveals the key factors influencing the transmission capabilities, the receiver congestion, and the overall efficiency of the communication system. Novelty: In this study, we give a study overview of the latest work of performance metrics in the field of molecular communication. A novel algorithm is proposed to find the throughput and efficiency of molecular communication. The proposed framework analyzes the intricate relationship between system parameters and performance metrics, emphasizing the potential for system optimization. Our simulation work demonstrates how the model parameters influence the performance of the molecular communication system, providing insights for enhancing the system's performance in applications such as targeted drug delivery in the future. Keywords: Molecular Communication, Diffusion, Transmission Rate, Throughput, Efficiency
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Talianová, M. "Survey of molecular phylogenetics." Plant, Soil and Environment 53, No. 9 (January 7, 2008): 413–16. http://dx.doi.org/10.17221/2290-pse.

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Rapidly increasing amount of biological data necessarily requires techniques that would enable to extract the information hidden in the data. Methods of molecular phylogenetics are commonly used tools as well as objects of continuous research within many fields, such as evolutionary biology, systematics, epidemiology, genomics, etc. The evolutionary process not only determines relationships among species, but also allows prediction of structural, physiological and biochemical properties of biomolecules. The article provides the reader with a brief overview of common methods that are currently employed in the field of molecular phylogenetics.
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Arif, Sahand. "MOLECULAR TYPING OF MRSA ISOLATED FROM SULAIMANIYAH CITY HOSPITAL USING DIFFERENT MOLECULAR TECHNIQUES." Journal of Sulaimani Medical College 14, no. 1 (March 21, 2024): 73–87. https://doi.org/10.17656/jsmc.10453.

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Background Staphylococcus aureus causes a variety of human illnesses, methicillin-resistant S. aureus is the deadliest and most dangerous in clinical settings. Objectives Genotype detection of MRSA using Staphylococcal Cassette vChromosome mec (SCCmec) and Enterobacterial Repetitive Intergenic Consensus Polymerase Chain Reaction (ERIC-PCR) techniques. Methods Fifty-two isolates were taken from Burn-and-Plastic Surgery Hospital/Emergency. The samples were collected from different sources from July to December 2021. All samples were cultivated and identifi ed as S.aureus with coa and nuc genes. Cefoxitin disk, mecA, and mecC genes were used for MRSA detection. Three sets of SCCmec typing and ERIC PCR were used for genotypic detection, in addition, the ability to form biofi lm was investigated. Results Forty-seven isolates out of 52 (90.38%) and 50/52 (96.15%) were positive for nuc and coa gene, respectively. Twenty-one out of 52 isolates (40.38%) were resistant to cefoxitin and positive for mecA gene while all of them were negative for the mecC gene. Seven SCCmec types were found, type III was the most predominant 9/21 (42.8%) then types II 5/21 (23.8%), V 2/21 (9.5%), VI 2/21 (9.5%), I 1/21 (4.7%), IV 1/21 (4.7 %), and type VIII 1/21 (4.7%) respectively. There was no detection for Set III, of fi fteen genotyped MRSA used in the ERIC PCR, three clusters showed (C1, C2, C3) among them 40% (6/15) showed high genetic diversity this suggests that these subgroups might have shared a common ancestor. Biofi lm formation showed 11/21 (50%) strong produces, 7/21 (33.3%) moderate produces and 3/21 (14.2%) weak producers. Conclusion Type VI and VIII were discovered for the fi rst time in this area. The ERIC-PCR fi ndings revealed that 60% of the isolates were the same and distributed in three separate groups, which suggests a dissemination of bacterial infection among the patients belonging to the groups.
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Szliszka, Ewelina, Zenon P. Czuba, Maciej Domino, Bogdan Mazur, Grzegorz Zydowicz, and Wojciech Krol. "Ethanolic Extract of Propolis (EEP) Enhances the Apoptosis- Inducing Potential of TRAIL in Cancer Cells." Molecules 14, no. 2 (February 13, 2009): 738–54. http://dx.doi.org/10.3390/molecules.

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Salava, J., Y. Wang, B. Krška, J. Polák, P. Komínek, R. W. Miller, W. M. Dowler, G. L. Reighard, and A. G. Abbott. "Molecular genetic mapping in apricot." Czech Journal of Genetics and Plant Breeding 38, No. 2 (July 30, 2012): 65–68. http://dx.doi.org/10.17221/6113-cjgpb.

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A genetic linkage map for apricot (Prunus armeniaca L.) has been constructed using amplified fragment length polymorphism (AFLP) markers in 80 BC1 individuals derived from a cross LE-3246 × Vestar. From 26 different primer combinations, a total of 248 AFLP markers were scored, of which, 40 were assigned to 8 linkage groups covering 315.8 cM of the apricot nuclear genome. The average interval between these markers was 7.7 cM. One gene (PPVres1) involved in resistance to PPV (Plum pox virus) was mapped. Two AFLP markers (EAA/MCAG8 and EAG/MCAT14) were found to be closely associated with the PPVres1 locus (4.6 cM resp. 4.7 cM). These markers are being characterized and they will be studied for utilization in apricot breeding with marker-assisted selection (MAS).
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Sun, Weifu, and Pengwan Chen. "Molecular Origin Of Hardening Effect." Advanced Materials Letters 10, no. 2 (December 19, 2018): 112–15. http://dx.doi.org/10.5185/amlett.2019.2187.

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Dissertations / Theses on the topic "Molecular"

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Souto, Salom Manuel. "Multifunctional Materials based on TTFPTM dyads: towards new Molecular Switches, Conductors and Rectifiers." Doctoral thesis, Universitat Autònoma de Barcelona, 2016. http://hdl.handle.net/10803/393986.

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Esta Tesis está centrada en el diseño, síntesis y caracterización de nuevos materiales moleculares multifuncionales basados en sistemas Dador-Aceptor (D-A) formados por la unidad dadora de electrones tetratiafulvaleno (TTF) enlazada a la unidad aceptora de electrones el radical policlorotrifenilmetilo (PTM) mediante diferentes puentes -conjugados. Estos compuestos pueden exhibir propiedades físicas muy interesantes como biestabilidad o propiedades ópticas no lineales en solución, conductividad en estado sólido o rectificación cuando son anclados en superficies. Por tanto, estos sistemas podrían encontrar aplicación en el campo de la electrónica molecular como interruptores, conductores o rectificadores. En la primera parte de esta Tesis, se estudiará el fenómeno de biestabilidad en solución de un sistema D-A basado en un radical PTM conectado a un TTF mediante un puente vinileno. Este sistema puede exhibir un cambio inducido por la temperatura entre dímeros diamagnéticos a temperatura ambiente y monómeros paramagnéticos a alta temperatura. Los dos distintos estados presentan diferentes propiedades ópticas y magnéticas utilizando la temperatura como estímulo externo. Por otra parte, también se presentará el diradical A-D-A compuesto por dos subunidades PTM radicalarias conectadas mediante un puente TTF-vinileno que puede modificar reversiblemente sus propiedades ópticas, magnéticas y electrónicas al oxidarse o reducirse en solución. La modificación de la deslocalización electrónica y del acoplamiento magnético se observa cuando generamos las especies cargadas y los cambios han sido racionalizados mediante cálculos teóricos. En la segunda parte de la Tesis, se presentará la síntesis y caracterización de distintos derivados TTF--PTM incrementando el número de vinilenos entre las unidades D y A. También se estudiará la transferencia de carga intramolecular y las propiedades ópticas no lineales (NLO) en solución y su dependencia con la estructura electrónica abierta así como con la longitud del puente de cada uno de los compuestos. En la tercera parte de la Tesis, se estudiará las arquitecturas auto-ensambladas en estado sólido de un nuevo sistema TTF-PTM. La estructura cristalina muestra un ordenamiento supramolecular con una segregación de las unidades dadoras y aceptoras. Además, se estudiará la aparición de conductividad en los cristales del mismo sistema al aumentar la presión. El comportamiento de semiconductor a altas presiones se relacionará con el aumento de interacciones intermoleculares así como con el incremento de la deslocalización de carga. Finalmente, en la última parte de la Tesis se presentará un nuevo compuesto TTF-PTM que ha sido funcionalizado con un grupo disulfuro para preparar monocapas auto-ensambladas (SAMs) en superficies de oro. Estas SAMs han sido caracterizadas mediante diversas técnicas espectroscópicas para estudiar la estructura electrónica del sistema. Además, se estudiará el transporte de carga a través de las SAMs para evaluar un posible comportamiento de rectificación.<br>This Thesis is focused on the design, synthesis and characterization of new multifunctional molecular materials based on donor-acceptor (D-A) dyads formed by the electron-donor tetrathiafulvalene (TTF) unit linked to the electron-acceptor polychlorotriphenylmethyl (PTM) radical moiety through different -conjugated bridges. These compounds can exhibit interesting physical properties such bistability and nonlinear optical properties in solution, conductivity in the solid state or electrical rectification when anchored on surfaces. Thus, these systems could find potential applications in the field of molecular electronics as switches, conductors or rectifiers. In the first part of the Thesis, we have studied the bistability phenomenon in solution of a D-A dyad based on a PTM radical linked to a TTF moiety through a vinyelene bridge. This system exhibited a temperature-induced switching between diamagnetic dimers at room temperature and paramagnetic monomers at high temperature. The two different states showed different optical and magnetic properties when using the temperature as external input. On the other hand, we have also reported the A-D-A diradical triad based on two PTM radical subunits connected through a TTF-vinylene bridge that can reversibly modify the optical, electronic and magnetic properties by one-electron reduction and oxidation in CH2Cl2 solution. The modification of electron delocalization and magnetic coupling was observed when the charged species were generated and the changes were rationalized by theoretical calculations. In the second part of the Thesis, we have reported the synthesis and characterization of different TTF--PTM dyad derivatives increasing the number of vinylene units between the D and A moieties. We have studied the intramolecular charge transfer and non-linear optical (NLO) properties in solution and their dependence on the open-shell structure as well as on the bridge length for this family of compounds. In the third part of the Thesis, we have studied self-assembled architectures in the solid state of a new D-A dyad based on a PTM radical linked to a TTF moiety through a -phenyl-pyrrole bridge. The crystal structure showed an interesting supramolecular arrangement with segregated donor and acceptor units. Moreover, we reported the appearance of conductivity in single crystals of the same system when increasing the pressure. The semiconducting behavior at high pressures has been attributed to the enhanced intermolecular interactions and charge delocalization due to incorporation of TTF units which force the formation of close packed stacks of molecules. Finally in the last part of the Thesis, we have reported a new TTF-PTM dyad that was functionalized with a disulfide group in order to prepare self-assembled monolayers (SAMs) on gold. These SAMs were fully characterized by different spectroscopic techniques in order to study the electronic structure of the system. Moreover, charge transport measurements through the SAMs were performed in order to evaluate the possible rectification behavior.
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Vichetti, Rafael Mário [UNESP]. "Síntese dos isótopos do monóxido de carbono no meio interestelar." Universidade Estadual Paulista (UNESP), 2009. http://hdl.handle.net/11449/91889.

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Made available in DSpace on 2014-06-11T19:25:31Z (GMT). No. of bitstreams: 0 Previous issue date: 2009-12-21Bitstream added on 2014-06-13T19:53:20Z : No. of bitstreams: 1 vichietti_rm_me_rcla.pdf: 842604 bytes, checksum: 731ca276a75c1b92840e57bd7497b5e1 (MD5)<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)<br>De acordo com os resultados observacionais de condensações de nuvens moleculares escuras, grandes variações na razão 13CO/C18O são observadas quando se comparam os resultados obtidos nas condensações situadas dentro da mesma nuvem, bem como de nuvem para nuvem. O valor médio dessa razão na condensação principal de Ophiuchus é inferior a 5. Por outro lado, o valor encontrado nas condensações que estão situadas ao norte de Oph é maior que 10. Grandes diferenças também são encontradas quando se comparam os resultados observacionais de diferentes nuvens escuras, tais como Ophiuchus e Taurus, onde são observados também um decréscimo da razão C18O/C17O com o aumento da densidade. Os processos químicos e físicos que governam essas variações ainda não estão claros. Nesse sentido, o objetivo da presente proposta é analisar a influência do colapso gravitacional de condensações de nuvens moleculares escuras na síntese das moléculas CO, C17O, C18O, 13CO, 13C17O e 13C18O. Tal análise é feita com base em comparações entre modelos que consideram diferentes condições entre si, tais como, tamanho da cadeia química, velocidade de colapso, densidade inicial e processos de congelamento de espécies químicas na superfície de grãos de poeira. Os resultados obtidos mostram que o tamanho da cadeia química tem influência nas razões 13CO/C18O e C18O/C17O, mas não tanto quanto a densidade inicial e a velocidade do colapso. Além disso, o congelamento das espécies químicas nos grãos é mais significativo nos estágios mais avançados da evolução da condensação. Os modelos de condensações escuras que sofrem colapso gravitacional lento e em queda livre reproduzem satisfatoriamente as razões 13CO/C18O e C18O/C17O observadas, o que permite concluir que o colapso gravitacional pode ter um importante efeito nas referidas razões.<br>According to the observational results of dark molecular clouds condensations, large variations in the ratio 13CO/C18O are observed when comparing the results obtained in the condensations located within the same cloud and cloud to cloud. The average value of this ratio in the main condensation of Ophiuchus is below 5. On the other hand, the value found in the condensations that are located north of Oph is larger than 10. Large differences are also found when comparing the observational results of different dark clouds such as Ophiuchus and Taurus, in which are also found a decrease of the C18O/C17O ratio with increasing density. The chemical and physical processes that govern these variations are still unclear. In this sense, the objective of this proposal is to analyze the influence of the gravitational collapse of centrally condensed clumps of dense molecular gas in the synthesis of the CO, C17O, C18O, 13CO, 13C17O and 13C18O molecules. This analysis is based on comparisons among models that consider different condition, such as, chemical chain, initial density, speed of collapse and freezing processes of the chemical species on the surface of dust grains. The results show that the size of the chemical chain has influence on the 13CO/C18O and C18O/C17O ratios, but they are not as important as the initial density and the speed of the collapse. Furthermore, the freezing of chemical species on the grains occurs at later times of the collapse. The models of a gravitational free-fall collapsing core and of slowly contracting core with higher initial density are consistent with observations. These results indicate that the gravitational collapse of molecular cores can have an important effect in the 13CO/C18O and C18O/C17O ratios.
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Gatchell, Michael. "Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters." Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.

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When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. Collisions with atoms or ions may also lead to ultrafast fragmentation in Rutherford-like scattering processes, where one or several atoms can literally be knocked out of the molecule by the incoming projectile before the energy can be completely redistributed. The resulting fragmentation pathways can in such knockout processes be very different from those in thermal processes. This thesis covers extensive studies of collisions between ions/atoms and isolated Polycyclic Aromatic Hydrocarbon (PAH) molecules, isolated fullerene molecules, or clusters of these. The high stabilities and distinct fragmentation channels make these types of molecules excellent test cases for characterizing knockout-driven fragmentation and the reactions that these processes can lead to. I will present experimental measurements for a wide range of energies and compare them with my own molecular dynamics simulations and quantum chemical calculations. In this thesis, I present an in-depth study of the role of knockout in the energetic processing of molecules and clusters. The competition between knockout and thermally driven fragmentation is discussed in detail. Knockout-driven fragmentation is shown to result in exotic fragments that are far more reactive than the intact parent molecules or fragments from thermal processes. When such reactive species are formed within molecular clusters efficient molecular growth can take place on sub-picosecond timescales. The cluster environments are crucial here because they protect the newly formed molecules by absorbing excess energy. This is a possible pathway for the growth of large PAHs, fullerenes, and similar carbonaceous complexes found in, for instance, the interstellar medium.<br><p>At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 1: Submitted.</p>
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Sargant, Robert John. "Molecular dynamics simulations of elongated molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/molecular-dynamics-simulations-of-elongated-molecules(35c31c02-aa1f-4c87-bab9-db81d813974b).html.

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The existence of a thermotropic biaxial nematic liquid crystal phase has been a topic of great interest for almost half a century. Of the various mesogenic shapes suggested as being able to form this phase, theory has suggested that the V-shaped or "bent-core" molecule is one of the most promising candidates. In this thesis we use a simple mesogenic model of a bent-core molecule, constructed from a number of repulsive Weeks-Chandler-Andersen potentials that are assembled into a rigid V shape. Using this model we explore the spontaneous phase behaviour that occurs in a wide array of different systems of mesogens, using molecular dynamics simulations and isotropic initial conditions. We study the relationship between molecular bend angle and phase behavior for molecules constructed from 11 potentials. We find that the phase behaviour splits into two regions, above and below a critical bend angle. Molecules wider than this angle exhibit isotropic, uniaxial nematic and smectic A phases. Narrower molecules show no uniaxially aligned phases, and instead have a clustered phase with short-range ordering and no global alignment director. Increasing system size improves the smectic layering in the wider molecules, but does not affect the global alignment of the narrower molecules. Our model is extended to include the effect of the arm length of the molecule by changing the number of potentials from which the mesogens are constructed. As the molecule is reduced in size, the critical bend angle is seen to move slowly towards more linear molecules, reducing the size of the parameter space in which uniaxial nematic alignment is possible. At 5 beads, all mesophases are seen to disappear and systems remain isotropic. We also study the behaviour of binary mixtures of bent-core molecules, both of differing arm lengths and of differing bend angles. For arm length mixtures, molecules are seen to remain mixed in the isotropic and nematic phases, and phase separate on transition to a smectic phase. In addition, uniaxial nematic phases are induced in systems that have no nematic phase of their own in isolation. For mixtures of different bend angles, systems remain fully mixed in the smectic phases for differences of up to 10 degrees, and beyond this the two components begin to separate at the nematic–smectic transition.
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Pietilä, Lars-Olof. "Molecular mechanics and force field studies of weakly coupled conjugated molecules and molecular crystals." Hki : Finnish Society of Sciences and Letters : Academic Bookstore [distr.], 1988. http://catalog.hathitrust.org/api/volumes/oclc/57854229.html.

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Palomar, Polo Ricardo. "Simulació per Dinàmica Molecular de Líquids Moleculars Sobrerefredats." Doctoral thesis, Universitat Politècnica de Catalunya, 2007. http://hdl.handle.net/10803/6589.

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L'objectiu fonamental d'aquesta tesi és l'estudi mitjançant dinàmica molecular del comportament de líquids sobrerefredats. S'ha escollit líquids amb pont d'hidrogen, concretament els alcohols de baix pes molecular etanol i metanol. En els dos sistemes s'ha trobat una temperatura crítica per a la qual apareix una divergència en els temps de relaxació i en diferents coeficients de transport. En totes les funcions de correlació analitzades, la relaxació presenta dues etapes. La dinàmica de translació del centre de massa molecular està d'acord amb les prediccions de la teoria mode coupling ideal. S'ha demostrat que la desviació respecte a un comportament gaussià és important en els dos sistemes a baixes temperatures i temps intermedis, i que aquesta desviació està relacionada amb la presència d' heterogeneïtats dinàmiques. <br/>S'ha analitzat també el paper dels ponts d'hidrogen en els resultats obtinguts. Hom ha estudiat un model idèntic al metanol excepte pel que fa a la capacitat d'establir ponts d'hidrogen. Per aquest s'ha trobat que, per temperatures decreixents, el ritme d'augment en el temps de relaxació de translació és superior al de reorientació. La supressió de l'enllaç d'hidrogen produeix una temperatura crítica més petita per la difusió i pels temps de relaxació. El comportament no gaussià de la dinàmica per a temps intermedis és menys important quan se suprimeix l'enllaç d'hidrogen, però la seva dependència temporal per a temps grans és independent de l'existència de l'enllaç.<br/>En el sistema format per molècules diatòmiques s'han investigat les heterogeneïtats dinàmiques. S'ha comprovat la correlació entre els desplaçaments consecutius d'una molècula per temps intermedis i a temperatures baixes, que tendeix a desaparèixer per a temps molt grans (relaxació &#61537;). La correlació és màxima quan la desviació del comportament gaussià de la dinàmica arriba també al seu màxim. La direccionalitat dels moviments de translació ha estat també estudiada, tot observant-se un comportament anisòtrop especialment a temps intermedis (relaxació &#61538;). Han estat també observades heterogeneïtats dinàmiques en la reorientació, de manera que són les molècules amb gran desplaçament les que presenten un gran moviment de reorientació. Aquest acoblament augmenta a mesura que la temperatura decreix. <br/>La relació entre heterogeneïtat dinàmica i espacial s'ha estudiat en el sistema de molècules diatòmiques. Al final d'un interval temporal s'han seleccionat les molècules que presenten el desplaçament més gran i més petit. S'ha demostrat que les molècules d'aquests dominis dinàmics s'agreguen formant agrupacions més grans que les resultants en un sistema estadísticament aleatori. En refredar el sistema, el nombre mitjà de molècules constituents d'una agrupació ràpida, així com la seva escala de longitud, creixen notòriament. Ambdues quantitats resulten ser màximes quan l'interval de monitorització és proper a l'instant per al qual la dinàmica del sistema més se separa de la dinàmica gaussiana. Les agrupacions de molècules ràpides tenen una geometria allargada. Les agrupacions de molècules lentes tenen una grandària més petita que les ràpides i tenen una geometria més compacta.<br>The aim of this thesis is the study of supercooled liquids by means of molecular dynamics simulations. We have investigated the behavior of hydrogen bonded liquids, specifically the low weight alcohols methanol and ethanol. In both systems, relaxation times and transport coefficients diverge at a critical temperature. For all correlators under study, a two-step relaxation behavior has been encountered. Translation dynamics of molecular centers-of-mass agrees reasonably well with Mode Coupling predictions. At low temperatures and intermediate time scales, a remarkable deviation from Gaussian dynamics is found. This deviation is related to the existence of dynamical heterogeneities. <br/>The role of hydrogen bonding in supercooled methanol has also been analyzed. The results obtained for methanol have been compared with those of an ideal methanol-like system whose diatomic molecules have the same dipole moment as the methanol ones but lack sites for hydrogen bonding. Upon cooling, it has been found that translational relaxation times increase more rapidly than reorientational ones, being this effect more important in the non-associated system. Suppression of hydrogen bonds also results in lower critical temperatures for diffusion and for several characteristic relaxation times. Deviations from Gaussian dynamics are more relevant in methanol, but the long time behavior does not depend on the existence of hydrogen bonds.<br/>Dynamic heterogeneities have been analyzed in the supercooled system of diatomic molecules. Correlations between molecular displacements performed during consecutive time intervals are apparent at low temperatures and intermediate times, whereas they tend to disappear at long times (&#61537;-relaxation). These correlations maximize when the deviation from Gaussian dynamics takes a maximum. The molecular displacement has an important anisotropic component at intermediate time scales (&#61538;-relaxation). Dynamic heterogeneities in reorientation have been observed at the beginning of the &#61538;-relaxation regime, and it has been obtained that molecules that perform faster translational motions experience faster reorientational motions too. This coupling increases as temperature decreases.<br/>Finally, the connection between dynamic and spatial heterogeneities has been studied. It has been encountered that molecules belonging to the same dynamical domain are spatially correlated. They form clusters bigger than those resulting from random statistics. Clusters composed by mobile molecules are string-like shaped, and both their associated size and lenght scale grow notoriously upon cooling. Both quantities maximize when non-Gaussian dynamics maximizes too. Clusters made up by slow molecules have a smaller size and a more compact geometry than fast clusters.
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Barrett, Michael John Sheiko Sergei. "Molecular visualization of individual molecules during flow." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2009. http://dc.lib.unc.edu/u?/etd,2942.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2010.<br>Title from electronic title page (viewed Jun. 23, 2010). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.
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Baker, Joseph Lee. "Steered Molecular Dynamics Simulations of Biological Molecules." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/205416.

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Molecular dynamics (MD) simulation, which employs an empirical potential energy function to describe the interactions between the atoms in a system, is used to investigate atomistic motions of proteins. However, the timescale of many biological processes exceeds the reach of standard MD due to computational limitations. To circumvent these limitations, steered molecular dynamics (SMD), which applies external forces to the simulated system, can be used.Dynamical properties of the gonococcal type IV pilus (GC-T4P) from the bacteria Neisseria gonorrhoeae are first considered. T4 pili are long, filamentous proteins constructed from a subunit (pilin) found to emanate from the surface of pathogenic bacteria. They can withstand large forces (~100 pN), and are implicated in infection. SMD simulations are performed to study the response of the filament to an applied force. Our simulations reveal that stability of the pilus likely results from hydrophobic contacts between pilin domains buried within the filament core. Along the filament surface, gaps are formed between pilin globular head domains. These gaps reveal an amino acid sequence that was also observed to become exposed in the experimentally stretched filament. We propose two other regions initially hidden in the native filament that might become exposed upon stretching.The multidrug resistance transporter EmrD, found in the inner membrane of Escherichia coli is also the target of our studies. EmrD removes harmful drugs from the bacterial cell. We use MD to explore equilibrium dynamics of the protein, and MD/SMD to study drug interactions and transport along its central cavity. Motions supporting a previously proposed lateral diffusion pathway for substrate from the cytoplasmic membrane leaflet into the central cavity were observed. Additionally, interactions of a few specific residues with CCCP have been identified.Finally, we describe network analysis as an approach for analyzing conformational sampling by MD simulations. We demonstrate for several model systems that networks can be used to visualize both the dominant conformational substates of a trajectory and the connectivity between them. Specifically, we compare the results of various clustering algorithms to the network layouts and show how information from both methods can be combined.
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Wildman, Jack. "Molecular dynamics simulations of conjugated semiconducting molecules." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3261.

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In this thesis, we present a study of conformational disorder in conjugated molecules focussed primarily on molecular dynamics (MD) simulation methods. Along with quantum chemical approaches, we develop and utilise MD simulation methods to study the conformational dynamics of polyfluorenes and polythiophenes and the role of conformational disorder on the optical absorption behaviour observed in these molecules. We first report a classical force-field parameterisation scheme for conjugated molecules which defines a density functional theory method of accuracy comparable to high-order ab-initio calculations. In doing so, we illustrate the role of increasing conjugated backbone and alkyl side-chain length on inter-monomer dihedral angle potentials and atomic partial charge distributions. The scheme we develop forms a minimal route to conjugated force-field parameterisation without substantial loss of accuracy. We then present a validation of our force-field parameterisation scheme based on self-consistent measures, such as dihedral angle distributions, and experimental measures, such as persistence lengths, obtained from MD simulations. We have subsequently utilised MD simulations to investigate the interplay of solvent and increasing side-chain lengths, the emergence of conjugation breaks, and the wormlike chain nature of conjugated oligomers. By utilising MD simulation geometries as input for quantum chemical calculations, we have investigated the role of conformational disorder on absorption spectral broadening and the formation of localised excitations. We conclude that conformational broadening is effectively independent of backbone length due to a reduction in the effect of individual dihedral angles with increasing length and also show that excitation localisation occurs as a result of large dihedral angles and molecular asymmetry.
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Healey, Eleanor G. "Molecular mechanisms of Repulsive Guidance Molecule signalling." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:3ba6699b-7919-47db-a58e-95970e5e8fcf.

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Repulsive Guidance Molecules (RGMs) control fundamental and diverse cellular processes including axon guidance, immune cell regulation and systemic iron metabolism. RGM dysfunction has been linked to diseases such as multiple sclerosis, cancer and the iron overload disorder juvenile hemochromatosis (JHH). RGMs signal by binding directly to the transmembrane receptor Neogenin (NEO1) to trigger cytoskeleton rearrangements and subsequent axon repulsion. Additionally, RGMs are important activators of the essential developmental Bone Morphogenetic Protein (BMP) signalling pathway. RGM-activated BMP signalling is crucial for the regulation of iron metabolism and mutations in RGMC cause JHH. This thesis outlines structural and functional studies of the molecular mechanisms of RGM signalling. In Chapter 3, an analysis of an RGMB-NEO1 crystal structure is presented. Combined with mutagenesis studies, analytical ultracentrifugation experiments and neurite outgrowth assays, this allowed a mechanism for RGM signalling through NEO1 to be proposed. RGM acts as a molecular staple, bringing together the juxtamembrane regions of two NEO1 receptors to activate downstream signalling. In Chapter 4, crystal structures of the N-terminal domains of all RGM family members in complex with the BMP2 ligand are presented. Together with biophysical and cellular assays these structures allowed an endocytosis-linked mechanism for RGM-activated BMP signalling to be proposed, which is dependent on the subcellular localisation of the BMP-receptors. The work outlined in both of these chapters also revealed a molecular rationale for the disease-causing mechanism of RGMC JHH-linked mutations. In Chapter 5, the crystal structure of the ternary BMP2-RGMBNEO1 complex is described along with super-resolution uorescence microscopy data demonstrating BMP-induced clustering of RGM-NEO1 complexes in the membrane. In summary, this work sheds light on the molecular mechanisms of RGM signalling through NEO1 and BMPs, and demonstrates for the first time that RGM forms a structural bridge between these two fundamental signalling pathways.
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Books on the topic "Molecular"

1

Nagakura, Saburo, ed. From Molecules to Molecular Systems. Tokyo: Springer Japan, 1998. http://dx.doi.org/10.1007/978-4-431-66868-8.

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Nagakura, Saburo. From Molecules to Molecular Systems. Tokyo: Springer Japan, 1998.

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Chiu, Chien-Yang. Putting Molecules into Molecular Electronics. [New York, N.Y.?]: [publisher not identified], 2011.

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Turro, Nicholas J. Modern molecular photochemistry of organic molecules. Sausalito, Calif: University Science Books, 2009.

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Turro, Nicholas J. Modern molecular photochemistry of organic molecules. Sausalito, Calif: University Science Books, 2009.

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A, Horton Michael, ed. Molecular biology of cell adhesion molecules. Chichester: Wiley, 1996.

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1953-, Graur Dan, ed. Fundamentals of molecular evolution. Sunderland, Mass: Sinauer Associates, 1991.

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1948-, Sen K. D., and Allan N. L, eds. Molecular similarity. Berlin: Springer-Verlag, 1995.

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Killeen, Anthony A. Principles of molecular pathology. Totowa, N.J: Humana Press, 2004.

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Killeen, Anthony A. Principles of molecular pathology. Totowa, N.J: Humana Press, 2004.

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Book chapters on the topic "Molecular"

1

Reindl, Judith, Ana Margarida Abrantes, Vidhula Ahire, Omid Azimzadeh, Sarah Baatout, Ans Baeyens, Bjorn Baselet, et al. "Molecular Radiation Biology." In Radiobiology Textbook, 83–189. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-18810-7_3.

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AbstractVarious exogeneous and endogenous factors constantly cause damages in the biomolecules within a cell. For example, per day, 10,000–100,000 molecular lesions occur in DNA per cell. The molecule modifications that are formed disturb the structure and function of the affected molecules. The purpose of this chapter is to introduce the damages to biomolecules caused by radiation, the associated repair pathways, and the effect on the cellular function. Special interest lies on the damages induced to DNA, the carrier of the human genome, and the consequence to genomic integrity, cell death, and cell survival. Additionally, related effects regarding inflammation and immunity, epigenetic factors, and omics are discussed. The chapter concludes with an explanation of the molecular factors of cellular hyper-radiosensitivity and induced radiation resistance.
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Jones, R. O. "Molecules and Molecular Dynamics." In NATO ASI Series, 273–97. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0_12.

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Barham, Peter. "Sensuous Molecules — Molecular Gastronomy." In The Science of Cooking, 5–27. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56823-7_2.

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Pillet, Pierre, Françoise Masnou-Seeuws, and Anne Crubellier. "Molecular Photoassociation and Ultracold Molecules." In Atomic and Molecular Beams, 113–32. Berlin, Heidelberg: Springer Berlin Heidelberg, 2001. http://dx.doi.org/10.1007/978-3-642-56800-8_7.

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Clarke, Julian H. R. "Molecular Dynamics of Chain Molecules." In Computer Modelling of Fluids Polymers and Solids, 203–17. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2484-0_8.

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Popova, E. I., I. N. Karpov, I. N. Topchieva, and O. I. Mikhalev. "Molecular Necklaces Containing Reporter Molecules." In Proceedings of the Ninth International Symposium on Cyclodextrins, 563–66. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4681-4_134.

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Moss, D. S., and T. P. Flores. "Molecular Dynamics of Protein Molecules." In Supercomputational Science, 251–68. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4684-5820-6_20.

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Jang, Seogjoo. "Polyatomic Molecules and Molecular Spectroscopy." In Quantum Mechanics for Chemistry, 275–329. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-30218-3_9.

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Stampfuß, P., J. Heurich, M. Wegewijs, M. Hettler, J. C. Cuevas, H. Schoeller, W. Wenzel, and G. Schön. "Molecular Transport Through Single Molecules." In High Performance Computing in Science and Engineering ’03, 403–18. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-642-55876-4_30.

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Pal, Sandeep, Peter Pogány, and James Andrew Lumley. "Molecule Ideation Using Matched Molecular." In Artificial Intelligence in Drug Design, 503–21. New York, NY: Springer US, 2021. http://dx.doi.org/10.1007/978-1-0716-1787-8_23.

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Conference papers on the topic "Molecular"

1

Singh, Himanshu, and Sumit Sharma. "Understanding the Adsorption Morphologies of Quaternary Ammonium-based Corrosion Inhibitors at Metal-Water Interfaces via Molecular Simulations." In CORROSION 2021, 1–8. AMPP, 2021. https://doi.org/10.5006/c2021-16638.

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Abstract In this work, we perform all-atom molecular dynamics simulations to study the adsorption morphology of alkyldimethylbenzyl ammonium bromides (henceforth referred as q-c molecules). Our simulations reveal that q-c12 molecules (inhibitor molecules with 12 carbon atom long tail) adsorb in an ordered, standing-up orientation on the metal surface, whereas the adsorption of q-c4 molecules (inhibitor molecule with 4 carbon atom long tail) is rather disordered. Our free energy calculations further support that because of an ordered adsorption, a greater number of q-c12 molecules adsorb onto the surface as compared to the q-c4 molecules.
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Rehner, Philipp, Johannes Schilling, and Andr� Bardow. "Computer-Aided Mixture Design Using Molecule Superstructures." In Foundations of Computer-Aided Process Design, 876–82. Hamilton, Canada: PSE Press, 2024. http://dx.doi.org/10.69997/sct.187490.

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Computer-aided molecular and process design (CAMPD) tries to find the best molecules together with their optimal process. If the optimization problem considers two or more components as degrees of freedom, the resulting mixture design is challenging for optimization. The quality of the solution strongly depends on the accuracy of the thermodynamic model used to predict the thermophysical properties required to determine the objective function and process constraints. Today, most molecular design methods employ thermodynamic models based on group counts, resulting in a loss of structural information of the molecule during the optimization. Here, we unlock CAMPD based on property prediction methods beyond first-order group-contribution methods by using molecule superstructures, a graph-based molecular representation of chemical families that preserves the full adjacency graph. Disjunctive programming is applied to optimize molecules from different chemical families simultaneously. The description of mixtures is enhanced with a recent parametrization of binary group/group interaction parameters. The design method is applied to determine the optimal working fluid mixture for an Organic Rankine cycle.
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Tagaya, Yoichi, Yasunaga Mitsuya, Susumu Ogata, Hedong Zhang, and Kenji Fukuzawa. "A Simulation Method for Spreading Dynamics of Molecularly Thin Lubricant Films on Magnetic Disks Using Bead-Spring Model." In World Tribology Congress III. ASMEDC, 2005. http://dx.doi.org/10.1115/wtc2005-64393.

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An effective simulation technique for describing the spreading properties of molecularly thin lubricant films on magnetic disks has been developed. We propose a molecular precipitation method that can simulate initial molecule arrangement of the films dip-coated onto the disks. Reptation and Rouse models as the model of the molecular motion, and molecular insertion and molecular precipitation methods as the method for putting molecules in initial positions were compared. From the results of the spreading profiles and diffusion coefficients, it has been revealed that the molecular precipitation method combined with the Rouse model is effective in simulating the spreading of the lubricant films.
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Tyagi, Pawan, and Christopher D’Angelo. "A Monte Carlo Study of Molecular Spintronics Devices." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-62413.

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Molecular spintronics devices (MSDs) are capable of harnessing the controllable transport and magnetic properties of molecular device elements and are highly promising candidates for revolutionizing computer logic and memory. These advanced MSD can enable the next generation of instrumentation and control devices for the wide range of mechanical engineering systems. A MSD is typically produced by placing magnetic molecule(s) between the two ferromagnetic electrodes. Recent experimental studies show that some magnetic molecules produced unprecedented strong exchange couplings between the two ferromagnetic electrodes, leading to intriguing magnetic and transport properties in a MSD. Future development of MSDs will critically depend on obtaining an in-depth understanding of the molecule induced exchange coupling, and its impact on MSD’s switchability, functional temperature range, stability etc. However, the large size of MSD systems and unsuitable device designs are the two biggest hurdles in theoretical and experimental studies of magnetic attributes produced by molecules in a MSD. This research theoretically studies the MSD by performing Monte Carlo simulations (MCS). The effect of magnetic molecule induced exchange coupling was studied at different temperature and for different device sizes — represented by a 2D Ising model. Our MCS shows that thermal energy of the MSD strongly influenced the molecular coupling effect. We studied the effect of a wide range of molecule-metal electrode couplings on the fundamental properties of MSDs. If molecules induced exchange coupling increased beyond a threshold limit a MSD acquired dramatically new attributes. Our MCS exhibited that the transition points in MSD’s magnetic properties was the interplay of temperature and molecular coupling strength. These simulations will allow the understanding of fundamental device mechanisms behind the functioning of novel MSDs. Our MSD model represents a myriad of magnetic molecules and ferromagnets combinations promising for realizing experimental MSDs. These MCS will also assist in designing new class of MSDs with desired attributes for advanced computers and control systems.
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Darbandi, Masoud, Rasoul Khaledi-Alidusti, Majid Abbaspour, Hossein Reza Abbasi, and Gerry Schneider. "Study of Cut-Off Radius and Temperature Effects on Water Molecular Behavior Using Molecular Dynamics Method." In ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2011. http://dx.doi.org/10.1115/icnmm2011-58216.

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Water molecules are one of the important molecules in nanofluidics. Its structure and its behavior can change with Temperature and cut-off distance parameters. In this study temperature and cut-off distance effects on the nano-scale water molecules behavior are investigated by molecular dynamics simulations. Many water molecular models have been developed in order to help discover the structure of water molecules. In this study, the flexible three centered (TIP3P-C) water potential is used to model the inter- and intramolecular interactions of the water molecules. In this simulation, we have been studied 512 water molecules with periodic boundary conditions and in a simulation box with 25 angstrom dimensions, which gives water density about 0.99 g/cm3. To examine of accuracy of TIP3P-C model, Radial distribution function of remarkable water model has been compared with experimental data. In this paper, to study temperature effect on water behavior, mentioned system with 300, 450 and 600 K have been considered and compared. The results have showed that with decreasing temperature, the tetrahedrality of the distribution of the water molecules around the central water molecule is enhanced, and the hydrogen bonds become more linear. It is found that as the temperature rises, kinetic energy rises too, and it makes that the average number of hydrogen bonds per water molecule decrease. In addition to temperature effects, cut-off radius parameter effects have been considered too, and four different cut-off radiuses 7.5, 9.0, 10.5, and 12.0 angstrom have been studied.
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Datta, Supriyo, Weidong Tian, and Clifford P. Kubiak. "”Resistance” of a molecular wire." In Chemistry and Physics of Small-Scale Structures. Washington, D.C.: Optica Publishing Group, 1997. http://dx.doi.org/10.1364/cps.1997.ctub.2.

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A number of groups have recently reported experimental studies of the electronic conduction through a monolayer of organic molecules self-assembled between two large metallic contacts [1-5]. Measured resistances to date are at least several megohms per molecule and has to be lowered by a few orders of magnitude before such wires can be considered seriously for interconnect applications. In this paper we present a simple model that lends insight into the factors affecting the molecular resistance and suggests possible schemes for designing molecular wires with lower resistance that can be truly said to 'conduct'.
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Xie, Jian-Fei, and Bing-Yang Cao. "Molecular Dynamics Study on Fluid Flow in Nanochannels With Permeable Walls." In ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6421.

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This paper presents the fluid flow in nanochannels with permeable walls using the molecular dynamics (MD) simulations. A three-dimensional Couette flow has been carried out to investigate the effect of the permeable surface on the fluid density distributions and the slip velocity. The ordering layer of molecules is constructed near the smooth surface but it was destroyed by the permeable ones resulting in the density drop in porous wall. The fluid density in porous wall is large under strong fluid-structure interaction (FSI) and it is decreased under weak FSI. The negative slip is observed for fluid flow past solid walls under strong FSI, no-slip under medium FSI and positive slip under weak FSI whatever it is smooth or porous. Moreover, the largest slip velocity and slip length occur on the smooth surface of solid wall. As predicted by Maxwell theory, the molecule is bounced back when it impinges on the smooth surface. The molecules, however, can reside in porous wall by replacing the molecules that are trapped in the pores. Moreover, the molecule can escape from the pore and enter the channel becoming a free molecule. After travelling for a period time in the channel, the molecule can enter the pore again. During the molecular movement, the momentum exchange has been implemented not only between fluid molecules and wall but also between the fluid molecules themselves in the pore, and the multi-collision between fluid molecules takes place. The reduced slip velocity at the porous wall results in the larger friction coefficient compared to the smooth surface wall. The molecular boundary condition predicted by Maxwell theory on the smooth surface is no longer valid for flow past the permeable surface, and a novel boundary condition should be introduced.
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8

Hojer, S., H. Ahlberg, S. Lundqvist, J. Davidsson, and L. Holmlid. "IR Tunable Diode Laser Absorption Spectroscopy in an no Seeded Molecular Beam." In Laser Applications to Chemical Analysis. Washington, D.C.: Optica Publishing Group, 1987. http://dx.doi.org/10.1364/laca.1987.tha4.

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In many experiments involving molecular beams for fundamental studies of e.g. chemical reactions in crossed beams [1,2], so called seeded beams are used. In such a beam a few percent of the desired molecule is mixed in an excess of light driver gas. This accelerates the heavier seed molecules, and also cools the translational, rotational, and vibrational degrees of freedom of the molecules. The translational acceleration and simultaneous cooling in the beam can be studied by molecular beam techniques coupled to mass spectroscopy, like rapid mechanical chopping and molecular time-of-flight measurements. The rotational and vibrational temperatures are much harder to determined in an ordinary molecular apparatus, and some optical spectroscopic method is usually needed [3,4,5].
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Ludwig, J., H. Rottke, and W. Sandner. "Molecular Hydrogen in an Intense Light Field." In Applications of High Field and Short Wavelength Sources. Washington, D.C.: Optica Publishing Group, 1997. http://dx.doi.org/10.1364/hfsw.1997.fd6.

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The dissociation and ionization mechanisms of molecules and molecular ions in a high intensity non-perturbative optical radiation field has attracted much interest experimentally as well as theoretically ([1,2] and refs, cited there). Especially investigations on molecular hydrogen have revealed many new molecule specific high field phenomena originating in the coupled electronic and nuclear degrees of freedom. Zaviyev et al. and Yang et al. found mechanisms like bond-softening dissociation, above threshold dissociation, or multiphoton dissociation to be active in the hydrogen molecular ion [3,4,5]. Also an indication of light-induced vibrational structure in H2+ and D2+ was detected [6]. At the high intensities reached in a focused laser beam finally the molecular ion may become ionized resulting in Coulomb explosion of the remaining bare nuclei. Hints pointing to this mechanism to be active have been found in H+ and D+ kinetic energy distributions [2,6].
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DREWSEN, M. "COLD MOLECULAR IONS: SINGLE MOLECULE STUDIES." In Proceedings of the XXI International Conference on Atomic Physics. WORLD SCIENTIFIC, 2009. http://dx.doi.org/10.1142/9789814273008_0031.

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Reports on the topic "Molecular"

1

Hintsa, E. Molecular beam photodissociation studies of polyatomic molecules and radicals. Office of Scientific and Technical Information (OSTI), March 1989. http://dx.doi.org/10.2172/6046463.

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Reisler, Hanna. Photodissociation Dynamics of Molecules and Radicals in Molecular Beams. Office of Scientific and Technical Information (OSTI), October 2024. http://dx.doi.org/10.2172/2475517.

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Strecker, Kevin E., and David W. Chandler. Molecular fountain. Office of Scientific and Technical Information (OSTI), September 2009. http://dx.doi.org/10.2172/986610.

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Galperin, Michael. Molecular Optoelectronics. Office of Scientific and Technical Information (OSTI), December 2020. http://dx.doi.org/10.2172/1728708.

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Unni, Samir. Molecular Missionaries. New Science, August 2022. http://dx.doi.org/10.56416/480pmz.

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Epstein, A. Molecular ferromagnetism. Office of Scientific and Technical Information (OSTI), June 1990. http://dx.doi.org/10.2172/6704576.

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Debenedetti, P. G. Molecular interactions in dilute supercritical mixtures: Molecular dynamics investigation. Office of Scientific and Technical Information (OSTI), January 1991. http://dx.doi.org/10.2172/5093976.

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Genson, Kirsten Larson. Molecular Design of Branched and Binary Molecules at Ordered Interfaces. Office of Scientific and Technical Information (OSTI), January 2005. http://dx.doi.org/10.2172/861608.

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Davidson, Irit, Hsing-Jien Kung, and Richard L. Witter. Molecular Interactions between Herpes and Retroviruses in Dually Infected Chickens and Turkeys. United States Department of Agriculture, January 2002. http://dx.doi.org/10.32747/2002.7575275.bard.

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Tumors in commercial poultry are caused mainly by infection with avian herpes and retroviruses, the herpesvirus Marek's disease virus (MDV) and the retroviruses, reticuloendotheliosis (REV), lymphoid leukosis, subgroups A-I and J (ALV and ALV-J) in chickens, or Iymphoprolipherative disease (LPDV) in turkeys. Infection with one virus aggravates the clinical outcome of birds that are already infected by another oncogenic virus. As these viruses do not interfere for infection, MDV and one or more retroviruses can infect the same flock, the same bird and the same cell. While infecting the same cell, herpes and retroviruses might interact in at least three ways: a) Integration of retrovirus genomes, or genomic fragments (mainly the LTR) into MDV;b) alteration of LTR-driven expression of retroviral genes by MDV immediate- early genes, and c) by herpesvirus induced cellular transcriptional factors. The first type of molecular interaction have been demonstrated to happen efficiently in vitro by Dr. Kung, in cases multiple infection of cell cultures with MDV and REV or MDV and ALV. Moreover, Dr. Witter showed that an in vitro-created recombinant, RM1, had altered in vitro replication and in vivo biological properties. A more comprehensive characterization of RM1 was carried out in the present project. We sought to highlight whether events of such integrations occur also in the bird, in vivo. For that, we had first to determine the prevalence of dually-infected individual birds in commercial flocks, as no systematic survey has been yet reported. Surprisingly, about 25% of the commercial flocks infected with avian oncogenic viruses had a multiple virus infection and 5% of the total samples ana lysed had multiple virus sequences. Then, we aimed to evaluate and characterize biologically and molecularly the resulting recombinants, if formed, and to analyse the factors that affect these events (virus strains, type and age of birds and time interval between the infection with both viruses). The perception of retrovirus insertions into herpesviruses in vivo is not banal, as the in vivo and in vitro systems differ in the viral-target cells, lymphocytes or fibroblasts, in the MDV-replicative type, transforming or productive, and the immune system presence. We realized that previous methods employed to study in vitro created recombinant viruses were not adequate for the study of samples taken directly from the bird. Therefore, the Hot Spot-combined PCR was developed based on the molecularly known RM1 virus. Also, the PFGE that was used for tissue cultured-MDV separation was inefficient for separating MDV from organs, but useful with feather tips as a source of bird original MDV. Much attention was dedicated now to feathers, because if a recombinant virus would be formed in vivo, its biological significance would be evident by horizontal dissemination through the feathers. Major findings were: a) not only in vitro, but also in vivo MDV and retrovirus co-infections lead to LTR integrations into MDV. That was shown by the detection of chimeric molecules. These appeared in low quantities and as quasispecies, thus interfering with sequence analysis of cloned gel-purified chimeric molecules. Mainly inserts were located in the repeat long MDV fragments. In field birds chimeric molecules were detected at a lower frequency (2.5%) than in experimentally infected birds (30-50%). These could be transmitted experimentally to another birds by inoculation with chimeric molecules containing blood. Several types of chimeric molecules were formed, and same types were detected in birds infected by a second round. To reproduce viral integrations, in vivo infection trials were done with field inoculate that contained both viruses, but the chimeric molecule yield was undetectable.
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CURRO, JOHN G., JOHN DWANE MCCOY, AMALIE L. FRISCHKNECHT, and KUI YU. Molecular Self-Assembly. Office of Scientific and Technical Information (OSTI), November 2001. http://dx.doi.org/10.2172/789581.

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